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IFLAB-ZINC05241157

 MMsINC code: MMs02081061
Type: Ionized
Formula: C19H24N3O2S2+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(=O)N)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C19H23N3O2S2/c1-3-22-9-8-14-15(11-22)26-19(16(14)17(20)23)21-18(24)12-6-5-7-13(10-12)25-4-2/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,20,23)(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.552 g/mol  logS: -5.43167  SlogP: 2.43857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209631  Sterimol/B1: 2.20251  Sterimol/B2: 3.1033  Sterimol/B3: 3.48276
  Sterimol/B4: 8.62513  Sterimol/L: 20.3559 
 
 Surface and Volume Properties
  Accessible surface: 664.199  Positive charged surface: 437.793  Negative charged surface: 226.406  Volume: 368.125
  Hydrophobic surface: 445.547  Hydrophilic surface: 218.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02081060
IFLAB-ZINC05241157